PC-Compounds ::= { { id { id cid 70566942 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16 }, aid2 { 7, 23, 8, 24, 11, 25, 15, 26, 6, 8, 9, 7, 10, 12, 13, 11, 17, 14, 18, 16, 15, 19, 16, 20, 15, 21, 22 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, conformers { { x { { -7407, 10, -4 }, { 6985, 10, -4 }, { 37318, 10, -4 }, { -47696, 10, -4 }, { 8114, 10, -4 }, { -6331, 10, -4 }, { -13613, 10, -4 }, { 14299, 10, -4 }, { 15846, 10, -4 }, { -12951, 10, -4 }, { 29766, 10, -4 }, { -27515, 10, -4 }, { 28219, 10, -4 }, { -26851, 10, -4 }, { -34134, 10, -4 }, { 35952, 10, -4 }, { 11067, 10, -4 }, { -7437, 10, -4 }, { -3321, 10, -3 }, { 33179, 10, -4 }, { -31951, 10, -4 }, { 4679, 10, -3 }, { -14098, 10, -4 }, { 13029, 10, -4 }, { 31415, 10, -4 }, { -51098, 10, -4 } }, y { { -766, 10, -4 }, { 24759, 10, -4 }, { -21295, 10, -4 }, { -3646, 10, -4 }, { 749, 10, -4 }, { -393, 10, -4 }, { -1104, 10, -4 }, { 13248, 10, -4 }, { -10861, 10, -4 }, { -773, 10, -4 }, { -997, 10, -3 }, { -2193, 10, -4 }, { 1414, 10, -3 }, { -1859, 10, -4 }, { -257, 10, -3 }, { 2531, 10, -4 }, { -20636, 10, -4 }, { -228, 10, -4 }, { -2753, 10, -4 }, { 23808, 10, -4 }, { -2149, 10, -4 }, { 3288, 10, -4 }, { -1377, 10, -4 }, { 32377, 10, -4 }, { -29023, 10, -4 }, { -4022, 10, -4 } }, z { { -22543, 10, -4 }, { 981, 10, -4 }, { 1185, 10, -4 }, { 2659, 10, -4 }, { 1273, 10, -4 }, { 1471, 10, -4 }, { -10406, 10, -4 }, { 1035, 10, -4 }, { 1322, 10, -4 }, { 13744, 10, -4 }, { 1134, 10, -4 }, { -10008, 10, -4 }, { 847, 10, -4 }, { 14142, 10, -4 }, { 2265, 10, -4 }, { 899, 10, -4 }, { 1505, 10, -4 }, { 23103, 10, -4 }, { -19254, 10, -4 }, { 661, 10, -4 }, { 23732, 10, -4 }, { 753, 10, -4 }, { -29574, 10, -4 }, { 808, 10, -4 }, { 1359, 10, -4 }, { -6446, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434C41E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 480438, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30449, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11031198 65 18262240035695818188", "11471102 20 18408323306651381784", "12236239 1 17703793634440698602", "13296908 3 18334853879490504754", "13538477 17 17346030190298691447", "13581323 91 16343703226928224115", "14144814 61 17632298986003208880", "14993402 34 17775573060574213596", "15219456 202 17967527990989780948", "15375462 478 18059861649154648753", "15669948 3 16343414128352979796", "15775835 57 17632300124185633033", "16945 1 18338236071863063728", "17844478 74 17821726134860241404", "1813 80 18058183730513674142", "18175812 5 17749392615143789595", "19049666 15 17750219331776034572", "19422 9 17989204871358489647", "200 152 18343298171915603355", "20201158 50 18040435490499686634", "20279233 1 17676206892031819490", "20361792 2 18342450409721983902", "20645476 183 17774440628364797695", "20645477 70 18409164389875820606", "22802520 49 17314213476317954838", "23175994 123 18259990340379087068", "23557571 272 16805318894958118588", "23559900 14 16588017983997288090", "2748010 2 18266164047025236644", "3286 77 18333168366751368471", "474 4 17771050881351325184", "69090 78 18114460162727804331", "77492 1 17775567563005304336", "8272917 22 18271253733389097543" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3058, 10, -1 }, { 68, 10, -1 }, { 153, 10, -2 }, { 125, 10, -2 }, { 198, 10, -2 }, { 36, 10, -2 }, { 37, 10, -2 }, { -174, 10, -2 }, { -72, 10, -2 }, { -19, 10, -1 }, { -9, 10, -2 }, { 101, 10, -2 }, { -6, 10, -2 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 672803, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1653, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 3, 5, 6, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.53", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.45", "24 0.45", "25 0.45", "26 0.45", "3 -0.53", "4 -0.53", "7 0.08", "8 0.08", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 donor", "6 5 8 9 11 13 16 rings", "6 6 7 10 12 14 15 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 99 } } }